methyl (4aS,8aR)-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate

C12H18O2 — CID 134968169

IUPACmethyl (4aS,8aR)-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C12H18O2/c1-14-12(13)11-7-6-9-4-2-3-5-10(9)8-11/h7,9-10H,2-6,8H2,1H3/t9-,10+/m0/s1
InChIKeyBNCGMCWPDPCXRI-VHSXEESVSA-N
MW194.27 g/mol
LogP2.69
Rot. Bonds1

About methyl (4aS,8aR)-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate

methyl (4aS,8aR)-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate (PubChem CID 134968169) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl (4aS,8aR)-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,8aR)-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate
PubChem CID134968169
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl (4aS,8aR)-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C12H18O2/c1-14-12(13)11-7-6-9-4-2-3-5-10(9)8-11/h7,9-10H,2-6,8H2,1H3/t9-,10+/m0/s1
InChIKeyBNCGMCWPDPCXRI-VHSXEESVSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl (1S,4aR,5S,8aR)-5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylate
CID 161721
(+)-Petasin
CID 5281526
Isopetasin
CID 5318627
(1S,4aR,5S)-1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 15965493
Cinnamolide
CID 12303261
methyl 1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 14845503
(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
Methyl 4-(prop-1-en-2-yl)cyclohex-1-enecarboxylate
CID 4453437
Methyl myrtenate
CID 6429099
Artemisinate
CID 52940136
4-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 11370504

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,8aR)-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate?
The IUPAC name of methyl (4aS,8aR)-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate (CID 134968169) is methyl (4aS,8aR)-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (4aS,8aR)-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (4aS,8aR)-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate is COC(=O)C1=CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of methyl (4aS,8aR)-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate?
The InChIKey is BNCGMCWPDPCXRI-VHSXEESVSA-N. The full InChI is InChI=1S/C12H18O2/c1-14-12(13)11-7-6-9-4-2-3-5-10(9)8-11/h7,9-10H,2-6,8H2,1H3/t9-,10+/m0/s1.
What are the key properties of methyl (4aS,8aR)-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate?
methyl (4aS,8aR)-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate has a molecular weight of 194.27 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,8aR)-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylate is sourced from PubChem (CID 134968169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).